2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate

C34H34O3 — CID 118478540

IUPAC2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H34O3/c1-3-5-11-25(4-2)24-37-34(36)32-15-10-9-14-31(32)33(35)30-22-20-29(21-23-30)28-18-16-27(17-19-28)26-12-7-6-8-13-26/h6-10,12-23,25H,3-5,11,24H2,1-2H3
InChIKeyHIKIKDXVGZFIRN-UHFFFAOYSA-N
MW490.64 g/mol
LogP8.62
Rot. Bonds11

About 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate

2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate (PubChem CID 118478540) has the molecular formula C34H34O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
PubChem CID118478540
Molecular FormulaC34H34O3
Molecular Weight490.64 g/mol
Exact Mass490.25
IUPAC Name2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H34O3/c1-3-5-11-25(4-2)24-37-34(36)32-15-10-9-14-31(32)33(35)30-22-20-29(21-23-30)28-18-16-27(17-19-28)26-12-7-6-8-13-26/h6-10,12-23,25H,3-5,11,24H2,1-2H3
InChIKeyHIKIKDXVGZFIRN-UHFFFAOYSA-N
XLogP8.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
1,1'-biphenyl;bis(2-ethylhexyl) 4-[3,4-bis(2-ethylhexoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696802
benzoic acid;2-ethylhexyl benzoate
CID 90214866
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate?
The IUPAC name of 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate (CID 118478540) is 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate?
The canonical SMILES for 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate is CCCCC(CC)COC(=O)c1ccccc1C(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate?
The InChIKey is HIKIKDXVGZFIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O3/c1-3-5-11-25(4-2)24-37-34(36)32-15-10-9-14-31(32)33(35)30-22-20-29(21-23-30)28-18-16-27(17-19-28)26-12-7-6-8-13-26/h6-10,12-23,25H,3-5,11,24H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate?
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate has a molecular weight of 490.64 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate is sourced from PubChem (CID 118478540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).